C-2p spin-polarizations along with two mechanisms in extended carbon multilayers: Insight from first principles

Abstract

From density functional theory investigations helped with crystal chemistry rationale, single-atom C, embedded in layered hexagonal CCn with n = 6, 12, 18 networks, is stable in a magnetic state with M(C)= 2 Bohr Magneton (BM). The examined compositions, all inscribed within the P6/mmm 191 space group are characterized as increasingly cohesive with n, figuring mono, bi and tri layered honeycomb-like C networks respectively. The spin projected total density of states shows a closely half-metallic behavior with a gap at minority spins and metallic majority spins. Such results together with the large C-C intersite separation and the integer 2 BM magnetization, let propose an intra-band mechanism of magnetic moment onset on carbon 2p states. Support is provided from complementary calculations assuming C2C12 structure with planar 2 C with d(C-C)= 2.46 Angstroms resulting into a lowering of the magnetization down to 0.985 BM per C atom involving a ferromagnetic order arising from interband spin polarization on C where one nonbonding spin polarizes whereas the other is involved with the bonding with the other carbon. Further illustrative proofs are provided with the magnetic charge density projected onto the different atoms, showing its prevalence around C, contrary to the C6 layers, as well as electron localization function ELF.